Paraffin-based composites represent a promising class of materials with numerous practical
applications such as eg heat storage. Computer modeling of these complex multicomponent …

After isothermal crystallisation with coarse-grained (CG) molecular dynamics simulations,
the solubility of H 2 molecules in different amorphous/semi-crystalline polyethylene (PE) …

Based on molecular dynamics simulations, we focused on the stretch-induced precursor
formation and nucleation process in carbon nanotube (CNT) filled polyethylene. During …

Molecular dynamics simulations have been employed to investigate the folding behavior of
a single linear polyethylene (PE) chain containing 1000 backbone carbon atoms under fast …

Molecular dynamics simulations are employed to study the crystallinity and mechanical
properties of multi-chain polyethylene systems. Results show that structural composition …

Spatial distributions are presented that quantitatively capture how polymer properties (eg,
segment alignment, density, and potential energy) vary with distance from nascent polymer …

This study investigates the structural changes of cyclic polyethylene (PE) single chains
during cooling through molecular dynamics simulations. The influence of topological …

The thermal conductivity of a single polymer chain, which is an important factor in the
rational design of polymer-based thermal management materials, is strongly affected by the …

To investigate crystallinities based on trans-structures, we determined the differences in the
crystallization properties of ring and linear polymers by performing united-atom-model …

In this study, we investigate the thermo-mechanical relaxation and crystallization behavior of
polyethylene using mesoscale molecular dynamics simulations. Our models specifically …